isopyrazam_syn_CONF44_octanol

Title:	isopyrazam_syn_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422320
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23F2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
isopyrazam_syn_CONF44_octanol
F	5.724811	-1.097768	-1.079612
F	4.621352	0.044501	-2.572070
O	1.669386	-1.929366	-0.876915
N	0.190130	-0.505391	0.108194
N	3.704451	1.577421	1.089180
N	4.529184	1.013264	0.220564
C	-3.772727	1.213453	0.562847
C	-2.379583	0.816917	1.104177
C	-4.409467	-0.143173	0.941594
C	-2.727435	0.482989	2.575580
C	-4.124323	-0.177362	2.462683
C	-2.176020	-0.506133	0.406700
C	-3.434098	-1.099751	0.310882
C	-3.855373	1.638296	-0.900172
C	-1.037287	-1.163171	-0.041401
C	-3.594324	-2.357932	-0.233847
C	-3.036568	2.902217	-1.144970
C	-5.306942	1.863667	-1.312441
C	-1.195031	-2.434357	-0.612732
C	-2.454814	-3.008963	-0.700310
C	1.432947	-0.896900	-0.270641
C	2.509658	0.030719	0.115144
C	3.832359	0.069403	-0.375665
C	2.485765	1.030313	1.069777
C	4.470715	-0.730635	-1.457826
C	4.159954	2.654128	1.940623
H	-4.197919	2.018943	1.175565
H	-1.591967	1.564199	0.999648
H	-5.455905	-0.298316	0.682129
H	-2.769477	1.399457	3.166502
H	-1.983353	-0.166220	3.037855
H	-4.151100	-1.191151	2.862926
H	-4.878995	0.401323	2.998028
H	-3.444827	0.842293	-1.530569
H	-4.568848	-2.824619	-0.307937
H	-1.973520	2.752045	-0.949548
H	-3.126900	3.234323	-2.180983
H	-3.375910	3.723513	-0.507851
H	-5.908954	0.959533	-1.210497
H	-5.775112	2.641843	-0.703550
H	-5.375024	2.179965	-2.355096
H	-0.345827	-2.976820	-0.993783
H	-2.543913	-3.989778	-1.150383
H	0.117309	0.416873	0.506228
H	1.711877	1.367786	1.741953
H	3.911661	-1.621549	-1.730963
H	5.199724	2.857407	1.705657
H	3.571920	3.552274	1.764155
H	4.079372	2.371466	2.988172

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C25	1.360364
F2	C25	1.365675
O3	C21	1.220433
N4	C21	1.356978
N4	C15	1.400573
N4	H44	1.007127
N5	C26	1.446284
N5	C24	1.336001
N5	N6	1.323991
N6	C23	1.316027
C7	C14	1.525695
C7	H27	1.097737
C7	C9	1.545743
C7	C8	1.546328
C8	C12	1.509428
C8	C10	1.548398
C8	H28	1.090732
C9	C11	1.547962
C9	C13	1.504721
C9	H29	1.089231
C10	C11	1.549227
C10	H30	1.091270
C10	H31	1.090334
C11	H33	1.091330
C11	H32	1.090266
C12	C15	1.388959
C12	C13	1.394390
C13	C16	1.380370
C14	H34	1.095248
C14	C18	1.525716
C14	C17	1.525734
C15	C19	1.402575
C16	H35	1.083043
C16	C20	1.392807
C17	H37	1.091685
C17	H38	1.093435
C17	H36	1.091244
C18	H41	1.091700
C18	H39	1.090995
C18	H40	1.093384
C19	H42	1.077318
C19	C20	1.387406
C20	H43	1.082822
C21	C22	1.472621
C22	C23	1.411357
C22	C24	1.382419
C23	C25	1.489507
C24	H45	1.079172
C25	H46	1.086680
C26	H49	1.088003
C26	H47	1.085197
C26	H48	1.087930

Solvation input


CPCM Dielectric	-0.03387883Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1215.30086381	Eh
Nuclear Repulsion	2354.61317240	Eh
Electronic Energy	-3569.91403621	Eh
One Electron Energy	-6336.97305188	Eh
Two Electron Energy	2767.05901567	Eh
Potential Energy	-2425.47806425	Eh
Kinetic Energy	1210.17720044	Eh
Virial Ratio	2.00423381
Dispersion correction	-0.024080437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.87275	47.50690	-2.36586
y	18.99086	-16.33908	2.65178
z	12.77416	-10.00455	2.76961
μ [Debye]			11.45219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1215.30086381	Eh
Final Single Point Energy	-1215.32494425
CPCM Dielectric	-0.03387883	Eh
Nuclear Repulsion	2354.6131724	Eh
Dispersion correction	-0.024080437	Eh

Report data

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